Information card for entry 4301736

Structure parameters

• Formula: C48 H80 Cl4 N12 O24 Pd4
• Calculated formula: C48 H80 Cl4 N12 O24 Pd4
• SMILES: C1C[N](C)([Pd]2([n]3ccc(cc3)C(=O)O[Pd]3([N](CC[N]3(C)C)(C)C)[n]3ccc(cc3)C(=O)O[Pd]3([N](CC[N]3(C)C)(C)C)[n]3ccc(cc3)C(=O)O[Pd]3([N](CC[N]3(C)C)(C)C)[n]3ccc(cc3)C(=O)O2)[N]1(C)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Self-Assembled Pd(II) Metallocycles Using an Ambidentate Donor and the Study of Square-Triangle Equilibria
• Authors of publication: Sushobhan Ghosh; Partha Sarathi Mukherjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2605 - 2613
• a: 20.8701 ± 0.0019 Å
• b: 20.8701 ± 0.0019 Å
• c: 9.6882 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4219.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.3057
• Weighted residual factors for all reflections included in the refinement: 0.3286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No